Drug Information

Drug ID:  NPD377
Drug Name:  Malathion
Molecular Formula:  C10H19O6PS2
Canonical SMILES:  CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
Standard InCHI:  InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
Standard InCHIKey:  JXSJBGJIGXNWCI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD377

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7317 NPC108238
Remote Similarity 0.6585 NPC180423
Remote Similarity 0.6279 NPC12904
Remote Similarity 0.6136 NPC286695
Remote Similarity 0.6136 NPC41007
Remote Similarity 0.6136 NPC178643
Remote Similarity 0.6136 NPC168714
Remote Similarity 0.6136 NPC35371
Remote Similarity 0.6098 NPC143211
Remote Similarity 0.6 NPC154396
Remote Similarity 0.6 NPC125506
Remote Similarity 0.5854 NPC166804
Remote Similarity 0.5814 NPC127696
Remote Similarity 0.5778 NPC322892
Remote Similarity 0.5745 NPC80396
Remote Similarity 0.5745 NPC154642
Remote Similarity 0.5745 NPC80641
Remote Similarity 0.5714 NPC81263
Remote Similarity 0.5682 NPC21374
Remote Similarity 0.5682 NPC16947
Remote Similarity 0.5652 NPC140229
Remote Similarity 0.5625 NPC14608
Remote Similarity 0.561 NPC3693
Remote Similarity 0.561 NPC41485
Remote Similarity 0.561 NPC32280
Remote Similarity 0.561 NPC28246

Drug Structure

External Identifiers

TTD   DAP000895
DrugBank   DB00772
ChEMBL   CHEMBL1200468
IUPHAR/BPS  
PharmaGKB   PA164748092
KEGG Drug   D00534
PubChem CID   4004
ChEBI   6651
CAS Number  121-75-5

Drug Properties

Molecular Weight  330.04
ALogP  1.9641
MLogP  1.57
XLogP  2.007
HDA  6
HBD  0
Rotatable Bonds  15
TPSA  138.26
RO5 Violation  1